<Review> A Mini-review on Chemoinformatics Approaches for Drug Discovery

被引:0
|
作者
Kawashita, Norihito [1 ,2 ]
Yamasaki, Hiroyuki [3 ]
Miyao, Tomoyuki [4 ]
Kawai, Kentaro [5 ]
Sakae, Yoshitake [6 ]
Ishikawa, Takeshi [7 ]
Mori, Kenichi [8 ]
Nakamura, Shinya [9 ]
Kaneko, Hiromasa [4 ]
机构
[1] Osaka Univ, Grad Sch Pharmaceut Sci, 1-6 Yamadaoka, Suita, Osaka 5650871, Japan
[2] Osaka Univ, Microbial Dis Res Inst, 3-1 Yamadaoka, Suita, Osaka 5650871, Japan
[3] Kitasato Univ, Sch Pharm, Lab Pharmaceut Informat, Minato Ku, 5-9-1 Shirokane, Tokyo 1088641, Japan
[4] Univ Tokyo, Dept Chem Syst Engn, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1138656, Japan
[5] Kaken Pharmaceut Co Ltd, Drug Res Ctr, 14 Shinomiya Minamigawara Cho, Kyoto 6078042, Japan
[6] Nagoya Univ, Grad Sch Sci, Dept Phys, Nagoya, Aichi 4648602, Japan
[7] Nagasaki Univ, Grad Sch Biomed Sci, Dept Mol Microbiol & Immunol, 1-12-4 Sakamoto, Nagasaki 8528523, Japan
[8] Astellas Pharma Inc, Med Chem Res Labs, Miyukigaoka 21, Tsukuba, Ibaraki 3058585, Japan
[9] Kinki Univ, Dept Pharmaceut Sci, 3-4-1 Kowakae, Higashiosaka, Osaka 5778502, Japan
来源
关键词
Chemoinformatics; Drug discovery; Aromatic interactions; Aromatic clusters; Structure generation; Virtual screening; De novo design; Evolutionary algorithm; Inverse-QSPR/QSAR; Monte Carlo; Molecular dynamics; Fragment molecular orbital method; Matched molecular pair analysis;
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
We have reviewed chemoinformatics approaches for drug discovery such as aromatic interactions, aromatic clusters, structure generation, virtual screening, de novo design, evolutionary algorithm, inverse-QSPR/QSAR, Monte Carlo, molecular dynamics, fragment molecular orbital method and matched molecular pair analysis from the viewpoint of young researchers. We intend to introduce various fields of chemoinformatics for non-expert researchers. The structure of this review is given as follows: 1. Introduction, 2. Analysis of Aromatic Interactions, 2.1 Aromatic Interactions, 2.2 Aromatic Clusters, 3. Ligand Based Structure Generation, 3.1 Virtual Screening, 3.2 De Novo Ligand Design, 3.3 Combinatorial Explosion, 3.4 Inverse-QSPR/QSAR, 4. Trends in Chemoinformatics-Based De Novo Drug Design, 5. Conformational Search Method Using Genetic Crossover for Bimolecular Systems, 6. Interaction Analysis using Fragment Molecular Orbital Method for Drug Discovery, 7. Matched Molecular Pair Analysis and SAR Analysis by Fragment Molecular Orbital Method, 8. Chemoinformatics Approach in Pharmaceutical Processes, 9. Conclusion.
引用
收藏
页码:15 / 29
页数:15
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